2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 401920
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1sccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(Cc2cccs2)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C20H22N2O4S/c1-21(13-16-5-4-10-27-16)17(23)11-20(12-18(24)22(2)19(20)25)14-6-8-15(26-3)9-7-14/h4-10H,11-13H2,1-3H3
• InChIKey: MGJFFJKCKNKLOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.637415
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7074287
• LogD (pH = 7.4): 1.7074287
• Log P: 1.7074287
• 摩尔折射率: 102.1963 cm^3
• 极化性: 39.46379 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.31
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5